Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p5d1f 10s7p1d 7s4p1d 4s1p 7s4p1d 7s4p1d 5s3p2d1f 4s3p1d 3s2p1d 2s1p 3s2p1d 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H 1 2 2 3 3 4 4 4 5 4 5 4 4 5 5 4 5 4 4 4 4 4 5 6 6 5 5 5 4 4 4 4 4 4 4 5 4 297.9117219999999 AuxInfo=1/0/N:27,28,11,9,15,36,17,14,26,5,4,25,3,2,29;23,24;1/E:(1,2);;/CRV:5.3,6.3,10-1,11-1,12-1,15.2;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHCC3HCHHHHHC2O1OCCCH2HHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;s17;s3;s3;s2;s2;s1;s23;s1;s25;s26;s26;s14s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:1.0977,.7317,-.0602;-.115,2.4445,-.7571;2.4415,.1381,-1.7483;-.1682,.69,1.3903;1.6645,-.9525,.7214;-.603,-.4807,3.1035;1.8238,-1.6238,2.732;.8959,.4675,3.156;.2525,-.1404,2.4919;.403,-2.2147,1.8614;1.0683,-1.3336,1.9763;-2.1747,.8613,1.9566;2.8224,-2.6788,.5554;-1.4551,.9754,1.1253;2.533,-1.7262,.0816;-1.6391,3.1098,1.0252;-1.6252,2.2614,.3238;-2.5601,2.2916,-.2537;1.7946,-.0562,-3.0046;3.5186,.9428,-2.224;-.6282,2.5022,-2.076;.1773,3.8308,-.601;2.344,1.6342,.7205;3.1697,2.2323,1.2508;-.4513,-.088,-1.2394;-1.5766,-.5972,-.9077;-2.7599,-.2487,-1.79;-1.5822,-1.9892,-.3211;-1.9381,.1066,.2947;-2.7346,.8123,-2.0738;-2.6848,-.838,-2.7203;-3.724,-.484,-1.3164;-.8449,-2.0555,.4866;-2.574,-2.2907,.045;-1.2633,-2.695,-1.1065;3.0858,-1.3896,-1.1397;3.8046,-2.0272,-1.6528;/R:/0/N:27,28,11,9,15,36,17,23,14,26,1,5,4,24,25,3,2,29/E:(1,2)/CRV:5.3,6.3,8.2,14.1,16.4,17.4,18.2 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1097 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-6_dhs_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2215.7465424070 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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